REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1qbs_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.319 177.300 0.031 0.000 1.155 1 P CA 0.000 63.126 63.100 0.043 0.000 0.800 1 P CB 0.000 31.727 31.700 0.045 0.000 0.726 2 Q N 1.468 121.288 119.800 0.034 0.000 2.293 2 Q HA 0.368 nan 4.340 nan 0.000 0.261 2 Q C -0.897 175.126 176.000 0.039 0.000 0.960 2 Q CA -0.368 55.455 55.803 0.034 0.000 0.882 2 Q CB 1.175 29.935 28.738 0.038 0.000 1.275 2 Q HN 0.094 8.386 8.270 0.037 0.000 0.445 3 V N 5.144 125.079 119.914 0.035 0.000 2.376 3 V HA 0.230 nan 4.120 nan 0.000 0.287 3 V C 0.147 176.267 176.094 0.043 0.000 1.015 3 V CA -0.773 61.551 62.300 0.040 0.000 0.834 3 V CB 0.292 32.129 31.823 0.023 0.000 1.001 3 V HN 0.238 8.445 8.190 0.028 0.000 0.428 4 T N 2.634 117.235 114.554 0.079 0.000 2.754 4 T HA 0.203 nan 4.350 nan 0.000 0.286 4 T C 0.436 175.150 174.700 0.023 0.000 0.997 4 T CA -0.961 61.187 62.100 0.079 0.000 0.982 4 T CB 1.127 70.132 68.868 0.229 0.000 1.027 4 T HN 0.108 8.408 8.240 0.100 0.000 0.529 5 L N -0.832 120.310 121.223 -0.135 0.000 3.110 5 L HA 0.289 nan 4.340 nan 0.000 0.266 5 L C -0.074 176.657 176.870 -0.231 0.000 1.257 5 L CA 0.054 54.787 54.840 -0.179 0.000 1.038 5 L CB -0.366 41.557 42.059 -0.225 0.000 1.395 5 L HN 0.477 8.550 8.230 -0.263 0.000 0.566 6 W N -0.519 120.779 121.300 -0.003 0.000 2.467 6 W HA -0.155 nan 4.660 nan 0.000 0.275 6 W C 0.656 177.172 176.519 -0.005 0.000 1.239 6 W CA 0.908 58.251 57.345 -0.004 0.000 1.266 6 W CB 0.308 29.767 29.460 -0.001 0.000 1.112 6 W HN 0.047 8.269 8.180 0.184 0.068 0.576 7 Q N -0.954 118.961 119.800 0.191 0.000 2.378 7 Q HA 0.243 nan 4.340 nan 0.000 0.276 7 Q C -0.985 175.044 176.000 0.048 0.000 1.083 7 Q CA -1.459 54.407 55.803 0.106 0.000 0.856 7 Q CB 2.139 30.936 28.738 0.098 0.000 1.383 7 Q HN -0.692 7.679 8.270 0.190 0.012 0.458 8 R N 1.546 122.064 120.500 0.030 0.000 2.538 8 R HA 0.061 nan 4.340 nan 0.000 0.282 8 R C -1.440 174.867 176.300 0.011 0.000 1.009 8 R CA -1.147 54.959 56.100 0.009 0.000 1.063 8 R CB -0.520 29.784 30.300 0.006 0.000 0.945 8 R HN 0.211 8.502 8.270 0.036 0.000 0.414 9 P HA 0.102 nan 4.420 nan 0.000 0.256 9 P C -1.968 175.333 177.300 0.002 0.000 1.689 9 P CA -0.251 62.851 63.100 0.003 0.000 1.124 9 P CB -0.501 31.194 31.700 -0.008 0.000 1.766 10 L N 3.582 124.810 121.223 0.008 0.000 2.334 10 L HA 0.706 nan 4.340 nan 0.000 0.275 10 L C -0.616 176.259 176.870 0.008 0.000 1.036 10 L CA -0.960 53.883 54.840 0.005 0.000 0.807 10 L CB 1.964 44.027 42.059 0.006 0.000 1.231 10 L HN -0.498 7.740 8.230 0.014 0.000 0.438 11 V N -1.896 118.021 119.914 0.005 0.000 3.040 11 V HA 0.580 nan 4.120 nan 0.000 0.312 11 V C -1.143 174.958 176.094 0.011 0.000 1.115 11 V CA -2.500 59.806 62.300 0.010 0.000 0.998 11 V CB 3.645 35.472 31.823 0.008 0.000 1.042 11 V HN 0.789 8.980 8.190 0.001 0.000 0.433 12 T N 4.087 118.652 114.554 0.017 0.000 2.897 12 T HA 0.651 nan 4.350 nan 0.000 0.294 12 T C -0.327 174.384 174.700 0.017 0.000 1.004 12 T CA 0.563 62.671 62.100 0.014 0.000 1.106 12 T CB -0.170 68.707 68.868 0.015 0.000 0.949 12 T HN 0.014 8.267 8.240 0.022 0.000 0.520 13 I N -1.496 119.080 120.570 0.010 0.000 2.892 13 I HA 0.907 nan 4.170 nan 0.000 0.306 13 I C -2.294 173.826 176.117 0.005 0.000 1.078 13 I CA -2.366 58.940 61.300 0.010 0.000 1.032 13 I CB 3.302 41.304 38.000 0.004 0.000 1.229 13 I HN 0.661 8.769 8.210 0.005 0.105 0.435 14 K N 2.502 122.906 120.400 0.005 0.000 2.463 14 K HA 0.765 nan 4.320 nan 0.000 0.255 14 K C -2.473 174.122 176.600 -0.007 0.000 0.942 14 K CA -1.165 55.121 56.287 -0.002 0.000 0.814 14 K CB 3.520 36.022 32.500 0.002 0.000 1.122 14 K HN 0.703 8.850 8.250 0.011 0.110 0.425 15 I N 5.367 125.926 120.570 -0.018 0.000 2.569 15 I HA 0.404 nan 4.170 nan 0.000 0.290 15 I C -0.833 175.260 176.117 -0.040 0.000 1.088 15 I CA -1.286 59.996 61.300 -0.030 0.000 1.047 15 I CB 3.045 41.021 38.000 -0.040 0.000 1.237 15 I HN 0.642 8.840 8.210 -0.020 0.000 0.421 16 G N 8.819 117.593 108.800 -0.042 0.000 2.395 16 G HA2 -0.439 nan 3.960 nan 0.000 0.300 16 G HA3 -0.439 nan 3.960 nan 0.000 0.300 16 G C 0.090 174.970 174.900 -0.033 0.000 0.998 16 G CA 1.116 46.188 45.100 -0.046 0.000 1.046 16 G HN 1.003 9.271 8.290 -0.037 0.000 0.513 17 G N -2.635 106.152 108.800 -0.022 0.000 2.205 17 G HA2 -0.498 nan 3.960 nan 0.000 0.261 17 G HA3 -0.498 nan 3.960 nan 0.000 0.261 17 G C -0.364 174.527 174.900 -0.016 0.000 0.980 17 G CA 0.027 45.117 45.100 -0.016 0.000 0.632 17 G HN 0.282 8.561 8.290 -0.019 0.000 0.533 18 Q N -0.489 119.298 119.800 -0.020 0.000 2.306 18 Q HA 0.258 nan 4.340 nan 0.000 0.265 18 Q C -1.415 174.576 176.000 -0.015 0.000 1.022 18 Q CA -1.391 54.401 55.803 -0.018 0.000 0.853 18 Q CB 2.505 31.229 28.738 -0.024 0.000 1.327 18 Q HN -0.195 7.877 8.270 -0.026 0.182 0.449 19 L N 1.317 122.533 121.223 -0.011 0.000 2.309 19 L HA 0.567 nan 4.340 nan 0.000 0.282 19 L C -0.341 176.524 176.870 -0.008 0.000 1.036 19 L CA -0.581 54.254 54.840 -0.007 0.000 0.806 19 L CB 0.702 42.758 42.059 -0.004 0.000 1.220 19 L HN 0.206 8.430 8.230 -0.011 0.000 0.429 20 K N 2.209 122.604 120.400 -0.007 0.000 2.522 20 K HA 0.368 nan 4.320 nan 0.000 0.275 20 K C -2.249 174.349 176.600 -0.004 0.000 1.006 20 K CA -1.433 54.849 56.287 -0.008 0.000 0.890 20 K CB 4.260 36.752 32.500 -0.013 0.000 1.475 20 K HN 0.642 8.889 8.250 -0.005 0.000 0.441 21 E N -0.676 119.521 120.200 -0.004 0.000 2.199 21 E HA 0.764 nan 4.350 nan 0.000 0.269 21 E C -1.562 175.035 176.600 -0.004 0.000 0.899 21 E CA -1.088 55.312 56.400 -0.001 0.000 0.772 21 E CB 3.153 32.853 29.700 0.000 0.000 1.155 21 E HN 0.292 8.649 8.360 -0.006 0.000 0.408 22 A N 1.495 124.313 122.820 -0.003 0.000 2.527 22 A HA 0.778 nan 4.320 nan 0.000 0.293 22 A C -2.622 174.958 177.584 -0.006 0.000 1.117 22 A CA -1.792 50.242 52.037 -0.006 0.000 0.723 22 A CB 3.912 22.907 19.000 -0.007 0.000 1.313 22 A HN 0.901 9.051 8.150 -0.001 0.000 0.411 23 L N -0.896 120.322 121.223 -0.008 0.000 2.289 23 L HA 0.707 nan 4.340 nan 0.000 0.285 23 L C -1.475 175.387 176.870 -0.013 0.000 1.049 23 L CA -1.355 53.479 54.840 -0.010 0.000 0.804 23 L CB 2.159 44.211 42.059 -0.012 0.000 1.195 23 L HN 0.456 8.574 8.230 -0.009 0.106 0.428 24 L N 5.445 126.659 121.223 -0.015 0.000 2.315 24 L HA 0.231 nan 4.340 nan 0.000 0.283 24 L C -0.920 175.938 176.870 -0.021 0.000 1.089 24 L CA -0.532 54.297 54.840 -0.019 0.000 0.833 24 L CB -1.202 40.844 42.059 -0.021 0.000 1.170 24 L HN 0.057 8.279 8.230 -0.013 0.000 0.442 25 D N 5.859 126.247 120.400 -0.020 0.000 2.440 25 D HA 0.241 nan 4.640 nan 0.000 0.252 25 D C 0.626 176.914 176.300 -0.020 0.000 1.180 25 D CA -0.899 53.089 54.000 -0.021 0.000 0.894 25 D CB 2.362 43.151 40.800 -0.018 0.000 1.111 25 D HN 0.484 8.843 8.370 -0.018 0.000 0.544 26 T N 0.942 115.481 114.554 -0.025 0.000 3.072 26 T HA 0.012 nan 4.350 nan 0.000 0.266 26 T C 0.856 175.544 174.700 -0.020 0.000 1.127 26 T CA 1.416 63.503 62.100 -0.021 0.000 1.107 26 T CB -0.372 68.481 68.868 -0.024 0.000 0.910 26 T HN 0.538 8.760 8.240 -0.030 0.000 0.513 27 G N 1.098 109.884 108.800 -0.023 0.000 2.712 27 G HA2 -0.035 nan 3.960 nan 0.000 0.212 27 G HA3 -0.035 nan 3.960 nan 0.000 0.212 27 G C -1.547 173.345 174.900 -0.013 0.000 1.142 27 G CA -0.109 44.979 45.100 -0.021 0.000 0.789 27 G HN -0.276 8.176 8.290 -0.026 -0.177 0.535 28 A N -0.063 122.751 122.820 -0.010 0.000 2.288 28 A HA 0.346 nan 4.320 nan 0.000 0.320 28 A C -0.741 176.842 177.584 -0.002 0.000 1.217 28 A CA -1.413 50.621 52.037 -0.005 0.000 0.840 28 A CB 1.484 20.481 19.000 -0.005 0.000 1.179 28 A HN -0.720 7.357 8.150 -0.012 0.065 0.504 29 D N 3.447 123.848 120.400 0.002 0.000 2.224 29 D HA -0.197 nan 4.640 nan 0.000 0.205 29 D C -0.281 176.023 176.300 0.007 0.000 0.965 29 D CA 2.459 56.462 54.000 0.005 0.000 0.852 29 D CB 0.320 41.124 40.800 0.007 0.000 0.947 29 D HN 0.613 8.985 8.370 0.003 0.000 0.494 30 D N -4.107 116.298 120.400 0.008 0.000 2.531 30 D HA 0.260 nan 4.640 nan 0.000 0.244 30 D C -0.918 175.388 176.300 0.010 0.000 1.090 30 D CA -1.075 52.933 54.000 0.012 0.000 0.989 30 D CB 3.256 44.066 40.800 0.017 0.000 1.433 30 D HN -0.536 7.798 8.370 0.007 0.040 0.492 31 T N 1.407 115.969 114.554 0.014 0.000 2.799 31 T HA 0.259 nan 4.350 nan 0.000 0.286 31 T C -1.700 173.008 174.700 0.014 0.000 0.973 31 T CA -0.027 62.079 62.100 0.011 0.000 1.035 31 T CB 1.081 69.955 68.868 0.011 0.000 0.932 31 T HN 0.444 8.724 8.240 0.019 -0.029 0.469 32 V N 7.842 127.760 119.914 0.007 0.000 2.569 32 V HA 0.931 nan 4.120 nan 0.000 0.301 32 V C -2.725 173.367 176.094 -0.003 0.000 1.044 32 V CA -1.343 60.960 62.300 0.006 0.000 0.874 32 V CB 2.808 34.634 31.823 0.005 0.000 1.002 32 V HN 0.575 8.767 8.190 0.002 0.000 0.424 33 L N 8.299 129.518 121.223 -0.007 0.000 2.354 33 L HA 0.791 nan 4.340 nan 0.000 0.269 33 L C -0.950 175.907 176.870 -0.022 0.000 1.005 33 L CA -2.339 52.491 54.840 -0.017 0.000 0.819 33 L CB 3.706 45.751 42.059 -0.023 0.000 1.311 33 L HN 1.132 9.253 8.230 -0.002 0.108 0.423 34 E N 2.906 123.092 120.200 -0.024 0.000 2.442 34 E HA -0.239 nan 4.350 nan 0.000 0.260 34 E C -1.092 175.487 176.600 -0.034 0.000 1.148 34 E CA 0.853 57.237 56.400 -0.027 0.000 0.976 34 E CB 0.687 30.373 29.700 -0.023 0.000 0.967 34 E HN 0.019 8.717 8.360 -0.022 -0.351 0.454 35 E N 0.001 120.181 120.200 -0.034 0.000 2.366 35 E HA -0.135 nan 4.350 nan 0.000 0.266 35 E C -0.780 175.796 176.600 -0.040 0.000 1.015 35 E CA 1.253 57.629 56.400 -0.041 0.000 0.906 35 E CB 0.341 30.018 29.700 -0.039 0.000 0.979 35 E HN 0.201 8.543 8.360 -0.030 0.000 0.443 36 M N -0.894 118.675 119.600 -0.051 0.000 2.813 36 M HA 0.321 nan 4.480 nan 0.000 0.270 36 M C -0.948 175.314 176.300 -0.064 0.000 1.267 36 M CA -1.093 54.176 55.300 -0.052 0.000 0.822 36 M CB 3.671 36.234 32.600 -0.060 0.000 1.671 36 M HN -0.319 7.935 8.290 -0.060 0.000 0.468 37 S N 1.021 116.688 115.700 -0.055 0.000 2.465 37 S HA 0.187 nan 4.470 nan 0.000 0.279 37 S C -1.240 173.303 174.600 -0.095 0.000 1.201 37 S CA 0.302 58.473 58.200 -0.048 0.000 1.053 37 S CB 0.395 63.583 63.200 -0.021 0.000 0.953 37 S HN 0.202 8.485 8.310 -0.046 0.000 0.488 38 L N 4.886 126.028 121.223 -0.135 0.000 2.388 38 L HA 0.501 nan 4.340 nan 0.000 0.264 38 L C -2.133 174.687 176.870 -0.083 0.000 0.998 38 L CA -3.293 51.401 54.840 -0.243 0.000 0.817 38 L CB 2.413 44.049 42.059 -0.705 0.000 1.338 38 L HN 0.134 8.318 8.230 -0.077 0.000 0.414 39 P HA 0.204 nan 4.420 nan 0.000 0.279 39 P C -1.021 176.387 177.300 0.180 0.000 1.252 39 P CA -0.253 62.889 63.100 0.069 0.000 0.811 39 P CB 0.676 32.397 31.700 0.034 0.000 1.035 40 G N -1.020 107.910 108.800 0.216 0.000 2.661 40 G HA2 -0.366 nan 3.960 nan 0.000 0.685 40 G HA3 -0.366 nan 3.960 nan 0.000 0.685 40 G C -1.655 173.459 174.900 0.358 0.000 1.298 40 G CA -0.592 44.654 45.100 0.245 0.000 0.855 40 G HN -0.076 8.321 8.290 0.179 0.000 0.560 41 R N -1.345 119.269 120.500 0.190 0.000 3.024 41 R HA 0.571 nan 4.340 nan 0.000 0.224 41 R C -1.538 174.749 176.300 -0.021 0.000 1.490 41 R CA -1.762 54.358 56.100 0.032 0.000 1.057 41 R CB 2.027 32.173 30.300 -0.256 0.000 1.723 41 R HN 0.252 8.603 8.270 0.135 0.000 0.520 42 W N -4.630 116.501 121.300 -0.281 0.000 3.161 42 W HA 0.210 nan 4.660 nan 0.000 0.314 42 W C -2.080 174.261 176.519 -0.295 0.000 1.245 42 W CA -0.543 56.491 57.345 -0.518 0.000 1.191 42 W CB 1.591 30.339 29.460 -1.186 0.000 1.392 42 W HN -0.293 7.459 8.180 -0.713 0.000 0.568 43 K N -0.311 120.251 120.400 0.269 0.000 2.259 43 K HA 0.627 nan 4.320 nan 0.000 0.252 43 K C -2.326 174.503 176.600 0.382 0.000 0.936 43 K CA -3.701 52.714 56.287 0.213 0.000 0.810 43 K CB 1.816 34.357 32.500 0.069 0.000 1.143 43 K HN 0.422 8.661 8.250 0.159 0.106 0.427 44 P HA 0.587 nan 4.420 nan 0.000 0.292 44 P C -1.453 175.909 177.300 0.103 0.000 1.283 44 P CA -0.904 62.342 63.100 0.244 0.000 0.835 44 P CB 1.085 32.974 31.700 0.315 0.000 1.017 45 K N 1.390 121.821 120.400 0.052 0.000 2.439 45 K HA 0.428 nan 4.320 nan 0.000 0.260 45 K C -2.144 174.469 176.600 0.022 0.000 1.032 45 K CA -1.598 54.707 56.287 0.030 0.000 0.882 45 K CB 4.669 37.184 32.500 0.025 0.000 1.420 45 K HN 0.670 8.938 8.250 0.030 0.000 0.455 46 M N 1.187 120.796 119.600 0.015 0.000 2.327 46 M HA 0.672 nan 4.480 nan 0.000 0.298 46 M C -1.631 174.691 176.300 0.036 0.000 1.065 46 M CA -1.131 54.186 55.300 0.028 0.000 0.916 46 M CB 2.669 35.262 32.600 -0.012 0.000 1.630 46 M HN -0.143 8.152 8.290 0.008 0.000 0.442 47 I N 0.803 121.412 120.570 0.064 0.000 2.740 47 I HA 0.701 nan 4.170 nan 0.000 0.303 47 I C -1.667 174.511 176.117 0.101 0.000 1.044 47 I CA -2.189 59.147 61.300 0.060 0.000 1.064 47 I CB 3.773 41.797 38.000 0.040 0.000 1.249 47 I HN 0.794 9.054 8.210 0.083 0.000 0.433 48 G N 0.634 109.487 108.800 0.087 0.000 2.452 48 G HA2 0.748 nan 3.960 nan 0.000 0.324 48 G HA3 0.748 nan 3.960 nan 0.000 0.324 48 G C -1.213 173.725 174.900 0.064 0.000 1.214 48 G CA -0.934 44.235 45.100 0.115 0.000 0.947 48 G HN -0.013 8.313 8.290 0.059 0.000 0.478 49 G N 0.654 109.484 108.800 0.050 0.000 3.195 49 G HA2 0.487 nan 3.960 nan 0.000 0.217 49 G HA3 0.487 nan 3.960 nan 0.000 0.217 49 G C -1.157 173.749 174.900 0.011 0.000 1.166 49 G CA -1.320 43.792 45.100 0.021 0.000 0.812 49 G HN 0.218 8.420 8.290 0.056 0.122 0.617 50 I N 0.770 121.337 120.570 -0.004 0.000 2.634 50 I HA -0.104 nan 4.170 nan 0.000 0.284 50 I C 1.336 177.436 176.117 -0.028 0.000 1.124 50 I CA 1.013 62.305 61.300 -0.013 0.000 1.417 50 I CB 0.280 38.270 38.000 -0.017 0.000 1.396 50 I HN 0.094 8.300 8.210 -0.007 0.000 0.571 51 G N 6.304 115.083 108.800 -0.036 0.000 2.579 51 G HA2 -0.319 nan 3.960 nan 0.000 0.222 51 G HA3 -0.319 nan 3.960 nan 0.000 0.222 51 G C -0.581 174.255 174.900 -0.107 0.000 1.201 51 G CA -0.358 44.701 45.100 -0.068 0.000 0.710 51 G HN 0.672 8.947 8.290 -0.025 0.000 0.516 52 G N 0.091 108.842 108.800 -0.083 0.000 2.240 52 G HA2 -0.069 nan 3.960 nan 0.000 0.199 52 G HA3 -0.069 nan 3.960 nan 0.000 0.199 52 G C -2.519 172.359 174.900 -0.036 0.000 1.342 52 G CA -0.505 44.539 45.100 -0.093 0.000 1.145 52 G HN -0.512 7.663 8.290 -0.048 0.087 0.477 53 F N -0.193 119.753 119.950 -0.006 0.000 2.432 53 F HA 0.967 nan 4.527 nan 0.000 0.329 53 F C -0.506 175.289 175.800 -0.009 0.000 1.076 53 F CA -2.843 55.153 58.000 -0.007 0.000 1.018 53 F CB 1.755 40.752 39.000 -0.004 0.000 1.201 53 F HN -0.244 7.434 8.300 -1.037 0.000 0.489 54 I N -5.360 115.329 120.570 0.199 0.000 2.934 54 I HA 0.584 nan 4.170 nan 0.000 0.306 54 I C -2.164 174.026 176.117 0.122 0.000 1.110 54 I CA -1.740 59.633 61.300 0.121 0.000 1.019 54 I CB 4.137 42.159 38.000 0.036 0.000 1.227 54 I HN 1.038 9.258 8.210 0.199 0.109 0.434 55 K N 2.331 122.783 120.400 0.087 0.000 2.211 55 K HA 0.660 nan 4.320 nan 0.000 0.275 55 K C -1.121 175.474 176.600 -0.009 0.000 1.024 55 K CA -0.618 55.698 56.287 0.048 0.000 0.887 55 K CB 0.885 33.419 32.500 0.057 0.000 1.084 55 K HN 0.038 8.332 8.250 0.074 0.000 0.463 56 V N 0.054 119.951 119.914 -0.028 0.000 3.141 56 V HA 0.794 nan 4.120 nan 0.000 0.312 56 V C -1.592 174.415 176.094 -0.145 0.000 1.157 56 V CA -3.154 59.099 62.300 -0.077 0.000 1.041 56 V CB 3.438 35.242 31.823 -0.032 0.000 1.071 56 V HN 0.777 8.964 8.190 -0.006 0.000 0.441 57 R N -1.560 118.788 120.500 -0.253 0.000 2.387 57 R HA 0.567 nan 4.340 nan 0.000 0.314 57 R C -1.370 174.836 176.300 -0.157 0.000 0.958 57 R CA -1.581 54.293 56.100 -0.376 0.000 0.846 57 R CB 2.210 31.882 30.300 -1.047 0.000 1.147 57 R HN 0.528 8.673 8.270 -0.208 0.000 0.447 58 Q N 5.025 124.791 119.800 -0.058 0.000 2.304 58 Q HA 0.237 nan 4.340 nan 0.000 0.260 58 Q C -1.225 174.751 176.000 -0.040 0.000 0.965 58 Q CA 0.136 55.950 55.803 0.018 0.000 0.898 58 Q CB 1.811 30.575 28.738 0.044 0.000 1.196 58 Q HN 0.890 9.052 8.270 0.000 0.108 0.402 59 Y N 6.208 126.557 120.300 0.082 0.000 2.429 59 Y HA 0.255 nan 4.550 nan 0.000 0.342 59 Y C -1.537 174.403 175.900 0.067 0.000 1.004 59 Y CA -1.041 57.119 58.100 0.101 0.000 1.075 59 Y CB 2.836 41.343 38.460 0.077 0.000 1.214 59 Y HN 1.016 9.380 8.280 0.319 0.108 0.455 60 D N 1.700 122.233 120.400 0.223 0.000 2.374 60 D HA 0.151 nan 4.640 nan 0.000 0.239 60 D C -0.835 175.538 176.300 0.122 0.000 0.991 60 D CA -1.464 52.615 54.000 0.132 0.000 0.960 60 D CB 1.749 42.603 40.800 0.090 0.000 1.284 60 D HN -0.020 8.499 8.370 0.249 0.000 0.512 61 Q N -3.377 116.473 119.800 0.082 0.000 2.435 61 Q HA -0.381 nan 4.340 nan 0.000 0.312 61 Q C -1.013 175.025 176.000 0.063 0.000 1.333 61 Q CA 0.800 56.642 55.803 0.064 0.000 0.883 61 Q CB -1.955 26.817 28.738 0.056 0.000 1.170 61 Q HN 0.279 8.592 8.270 0.071 0.000 0.443 62 I N -0.048 120.559 120.570 0.062 0.000 2.396 62 I HA 0.032 nan 4.170 nan 0.000 0.292 62 I C -1.055 175.074 176.117 0.021 0.000 0.999 62 I CA -2.310 59.010 61.300 0.035 0.000 1.310 62 I CB 0.546 38.560 38.000 0.024 0.000 1.404 62 I HN -0.087 8.160 8.210 0.067 0.004 0.496 63 L N 7.634 128.864 121.223 0.011 0.000 2.305 63 L HA 0.535 nan 4.340 nan 0.000 0.281 63 L C -1.909 174.964 176.870 0.004 0.000 1.085 63 L CA -0.152 54.694 54.840 0.011 0.000 0.813 63 L CB 1.063 43.128 42.059 0.010 0.000 1.157 63 L HN 0.268 8.501 8.230 0.006 0.000 0.436 64 I N 5.814 126.391 120.570 0.011 0.000 2.647 64 I HA 0.560 nan 4.170 nan 0.000 0.295 64 I C -2.510 173.621 176.117 0.023 0.000 1.078 64 I CA -1.183 60.123 61.300 0.010 0.000 1.048 64 I CB 3.986 41.990 38.000 0.007 0.000 1.239 64 I HN 0.937 9.052 8.210 0.018 0.106 0.421 65 E N 4.975 125.189 120.200 0.023 0.000 2.199 65 E HA 0.844 nan 4.350 nan 0.000 0.265 65 E C -1.647 174.982 176.600 0.049 0.000 0.882 65 E CA -1.418 55.007 56.400 0.041 0.000 0.759 65 E CB 2.684 32.401 29.700 0.029 0.000 1.148 65 E HN 0.423 8.791 8.360 0.014 0.000 0.412 69 H N 1.455 120.527 119.070 0.003 0.000 2.489 69 H HA 0.256 nan 4.556 nan 0.000 0.343 69 H C -1.223 174.107 175.328 0.003 0.000 1.086 69 H CA -0.843 55.208 56.048 0.004 0.000 1.198 69 H CB 2.201 31.966 29.762 0.005 0.000 1.490 69 H HN -0.387 7.957 8.280 0.280 0.104 0.504 70 K N 3.266 123.731 120.400 0.108 0.000 2.123 70 K HA 0.681 nan 4.320 nan 0.000 0.259 70 K C -1.545 175.092 176.600 0.062 0.000 0.960 70 K CA -0.767 55.559 56.287 0.065 0.000 0.872 70 K CB 1.875 34.396 32.500 0.036 0.000 1.079 70 K HN 0.463 8.767 8.250 0.090 0.000 0.440 71 A N 2.389 125.236 122.820 0.044 0.000 2.606 71 A HA 0.656 nan 4.320 nan 0.000 0.293 71 A C -2.460 175.141 177.584 0.028 0.000 1.082 71 A CA -0.818 51.240 52.037 0.036 0.000 0.685 71 A CB 3.817 22.836 19.000 0.031 0.000 1.284 71 A HN 1.062 9.235 8.150 0.038 0.000 0.408 72 I N -0.434 120.152 120.570 0.026 0.000 2.498 72 I HA 0.569 nan 4.170 nan 0.000 0.290 72 I C -0.835 175.300 176.117 0.029 0.000 1.032 72 I CA -1.050 60.266 61.300 0.027 0.000 1.073 72 I CB 2.893 40.910 38.000 0.027 0.000 1.251 72 I HN -0.193 8.278 8.210 0.026 -0.245 0.426 73 G N 5.022 113.842 108.800 0.034 0.000 2.489 73 G HA2 0.220 nan 3.960 nan 0.000 0.305 73 G HA3 0.220 nan 3.960 nan 0.000 0.305 73 G C -2.282 172.649 174.900 0.052 0.000 1.311 73 G CA -0.285 44.838 45.100 0.038 0.000 0.813 73 G HN 0.122 8.433 8.290 0.035 0.000 0.480 74 T N -1.343 113.244 114.554 0.054 0.000 2.907 74 T HA 0.469 nan 4.350 nan 0.000 0.298 74 T C -0.457 174.285 174.700 0.071 0.000 1.017 74 T CA -0.584 61.560 62.100 0.073 0.000 1.118 74 T CB 0.623 69.529 68.868 0.063 0.000 0.948 74 T HN 0.092 8.358 8.240 0.044 0.000 0.531 75 V N 3.396 123.372 119.914 0.103 0.000 2.638 75 V HA 0.669 nan 4.120 nan 0.000 0.306 75 V C -1.703 174.464 176.094 0.122 0.000 1.052 75 V CA -0.505 61.847 62.300 0.087 0.000 0.885 75 V CB 3.400 35.260 31.823 0.062 0.000 0.999 75 V HN 1.037 9.197 8.190 0.150 0.120 0.424 76 L N 6.115 127.383 121.223 0.075 0.000 2.317 76 L HA 0.780 nan 4.340 nan 0.000 0.281 76 L C -1.543 175.355 176.870 0.047 0.000 1.024 76 L CA -0.903 53.976 54.840 0.065 0.000 0.810 76 L CB 1.751 43.829 42.059 0.032 0.000 1.240 76 L HN 0.660 8.809 8.230 0.049 0.110 0.427 77 V N 2.038 121.979 119.914 0.044 0.000 2.540 77 V HA 0.805 nan 4.120 nan 0.000 0.302 77 V C -1.221 174.847 176.094 -0.044 0.000 1.035 77 V CA -1.643 60.661 62.300 0.008 0.000 0.873 77 V CB 2.555 34.404 31.823 0.043 0.000 0.992 77 V HN 0.663 8.772 8.190 0.042 0.106 0.428 78 G N 3.347 112.121 108.800 -0.043 0.000 2.322 78 G HA2 0.352 nan 3.960 nan 0.000 0.295 78 G HA3 0.352 nan 3.960 nan 0.000 0.295 78 G C -3.472 171.407 174.900 -0.035 0.000 1.369 78 G CA 0.677 45.747 45.100 -0.050 0.000 0.821 78 G HN 0.925 9.094 8.290 -0.033 0.102 0.536 79 P HA 0.056 nan 4.420 nan 0.000 0.232 79 P C -1.423 175.864 177.300 -0.021 0.000 1.738 79 P CA -0.459 62.626 63.100 -0.025 0.000 0.948 79 P CB -1.753 29.932 31.700 -0.024 0.000 1.943 80 T N 2.752 117.295 114.554 -0.020 0.000 2.909 80 T HA 0.333 nan 4.350 nan 0.000 0.289 80 T C -0.805 173.884 174.700 -0.018 0.000 1.005 80 T CA -3.285 58.805 62.100 -0.017 0.000 1.084 80 T CB 1.025 69.884 68.868 -0.014 0.000 0.975 80 T HN -0.164 7.990 8.240 -0.021 0.073 0.509 81 P HA 0.096 nan 4.420 nan 0.000 0.236 81 P C -1.616 175.675 177.300 -0.015 0.000 1.177 81 P CA 0.694 63.784 63.100 -0.017 0.000 0.773 81 P CB 0.197 31.886 31.700 -0.018 0.000 0.878 82 V N -5.634 114.272 119.914 -0.014 0.000 2.841 82 V HA 0.274 nan 4.120 nan 0.000 0.310 82 V C -2.030 174.056 176.094 -0.013 0.000 1.090 82 V CA -2.461 59.832 62.300 -0.013 0.000 0.930 82 V CB 3.380 35.196 31.823 -0.012 0.000 1.014 82 V HN -0.689 7.449 8.190 -0.015 0.043 0.425 83 N N 2.410 121.103 118.700 -0.012 0.000 2.488 83 N HA 0.497 nan 4.740 nan 0.000 0.274 83 N C -1.072 174.432 175.510 -0.010 0.000 1.111 83 N CA 0.671 53.714 53.050 -0.012 0.000 0.974 83 N CB 1.001 39.480 38.487 -0.013 0.000 1.089 83 N HN 0.396 8.769 8.380 -0.011 0.000 0.465 84 I N 4.196 124.761 120.570 -0.009 0.000 2.436 84 I HA 0.543 nan 4.170 nan 0.000 0.289 84 I C -1.254 174.858 176.117 -0.007 0.000 1.010 84 I CA -0.851 60.444 61.300 -0.008 0.000 1.098 84 I CB 2.904 40.900 38.000 -0.008 0.000 1.266 84 I HN 0.961 9.059 8.210 -0.009 0.107 0.434 85 I N 7.264 127.829 120.570 -0.009 0.000 2.307 85 I HA 0.454 nan 4.170 nan 0.000 0.289 85 I C -0.819 175.292 176.117 -0.009 0.000 1.021 85 I CA -2.649 58.646 61.300 -0.009 0.000 1.224 85 I CB -1.401 36.592 38.000 -0.013 0.000 1.376 85 I HN 0.877 9.080 8.210 -0.011 0.000 0.470 86 G N 5.137 113.934 108.800 -0.005 0.000 2.795 86 G HA2 0.622 nan 3.960 nan 0.000 0.267 86 G HA3 0.622 nan 3.960 nan 0.000 0.267 86 G C 0.197 175.094 174.900 -0.005 0.000 1.362 86 G CA -1.567 43.530 45.100 -0.005 0.000 1.048 86 G HN 0.196 8.485 8.290 -0.002 0.000 0.547 87 R N 0.256 120.754 120.500 -0.003 0.000 2.148 87 R HA -0.383 nan 4.340 nan 0.000 0.227 87 R C 2.594 178.895 176.300 0.001 0.000 1.103 87 R CA 3.843 59.942 56.100 -0.002 0.000 0.983 87 R CB -0.034 30.266 30.300 -0.000 0.000 0.874 87 R HN 0.811 8.967 8.270 -0.002 0.112 0.451 88 N N 0.129 118.832 118.700 0.005 0.000 2.192 88 N HA -0.286 nan 4.740 nan 0.000 0.188 88 N C 1.072 176.586 175.510 0.007 0.000 1.013 88 N CA 2.975 56.030 53.050 0.008 0.000 0.863 88 N CB -0.689 37.806 38.487 0.014 0.000 0.990 88 N HN -0.091 8.292 8.380 0.006 0.000 0.430 89 L N -2.548 118.677 121.223 0.003 0.000 2.463 89 L HA 0.097 nan 4.340 nan 0.000 0.219 89 L C 1.540 178.402 176.870 -0.013 0.000 1.088 89 L CA 1.155 55.995 54.840 -0.001 0.000 0.849 89 L CB 0.397 42.456 42.059 -0.001 0.000 1.012 89 L HN -0.787 7.435 8.230 0.002 0.009 0.468 90 L N -0.005 121.209 121.223 -0.016 0.000 2.083 90 L HA -0.330 nan 4.340 nan 0.000 0.209 90 L C 2.250 179.106 176.870 -0.023 0.000 1.083 90 L CA 2.740 57.563 54.840 -0.027 0.000 0.752 90 L CB -1.667 40.379 42.059 -0.022 0.000 0.899 90 L HN 0.081 8.239 8.230 -0.011 0.065 0.433 91 T N 0.394 114.942 114.554 -0.011 0.000 2.737 91 T HA -0.332 nan 4.350 nan 0.000 0.269 91 T C 2.687 177.385 174.700 -0.004 0.000 1.040 91 T CA 4.301 66.398 62.100 -0.005 0.000 1.142 91 T CB -0.396 68.473 68.868 0.001 0.000 0.861 91 T HN 0.016 8.251 8.240 -0.007 0.000 0.456 92 Q N -0.680 119.118 119.800 -0.004 0.000 2.212 92 Q HA -0.076 nan 4.340 nan 0.000 0.199 92 Q C 1.644 177.646 176.000 0.003 0.000 0.950 92 Q CA 2.172 57.978 55.803 0.005 0.000 0.863 92 Q CB 0.757 29.502 28.738 0.013 0.000 0.944 92 Q HN -0.281 7.828 8.270 -0.006 0.157 0.465 93 I N -8.356 112.196 120.570 -0.030 0.000 3.735 93 I HA 0.057 nan 4.170 nan 0.000 0.310 93 I C 0.080 176.149 176.117 -0.080 0.000 1.270 93 I CA -0.393 60.859 61.300 -0.080 0.000 1.207 93 I CB -0.136 37.732 38.000 -0.220 0.000 1.013 93 I HN -0.744 7.444 8.210 -0.037 0.000 0.452 94 G N -0.316 108.463 108.800 -0.036 0.000 2.176 94 G HA2 -0.333 nan 3.960 nan 0.000 0.252 94 G HA3 -0.333 nan 3.960 nan 0.000 0.252 94 G C -0.490 174.392 174.900 -0.031 0.000 1.024 94 G CA 0.063 45.151 45.100 -0.021 0.000 0.755 94 G HN -0.749 7.331 8.290 -0.024 0.195 0.507 95 A N -0.906 121.888 122.820 -0.044 0.000 2.477 95 A HA 0.116 nan 4.320 nan 0.000 0.246 95 A C -0.331 177.246 177.584 -0.012 0.000 1.078 95 A CA 0.746 52.761 52.037 -0.036 0.000 0.770 95 A CB 0.513 19.486 19.000 -0.044 0.000 1.011 95 A HN -0.345 7.777 8.150 -0.048 0.000 0.494 96 T N 0.896 115.449 114.554 -0.001 0.000 2.908 96 T HA 0.197 nan 4.350 nan 0.000 0.290 96 T C -0.710 174.007 174.700 0.030 0.000 1.034 96 T CA -0.830 61.278 62.100 0.015 0.000 1.010 96 T CB 1.425 70.302 68.868 0.014 0.000 1.068 96 T HN 0.101 8.339 8.240 -0.004 0.000 0.481 97 L N 1.487 122.743 121.223 0.055 0.000 2.317 97 L HA 0.307 nan 4.340 nan 0.000 0.281 97 L C -0.605 176.354 176.870 0.148 0.000 1.024 97 L CA -0.571 54.327 54.840 0.097 0.000 0.810 97 L CB 1.083 43.218 42.059 0.126 0.000 1.240 97 L HN 0.159 8.423 8.230 0.056 0.000 0.427 98 N N 2.915 121.713 118.700 0.164 0.000 2.249 98 N HA 0.396 nan 4.740 nan 0.000 0.296 98 N C -1.609 174.065 175.510 0.273 0.000 1.051 98 N CA -0.194 52.935 53.050 0.133 0.000 0.815 98 N CB 2.248 40.763 38.487 0.047 0.000 1.487 98 N HN 0.252 8.715 8.380 0.138 0.000 0.475 99 F N 0.000 119.941 119.950 -0.015 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.026 0.000 1.145 99 F HN 0.000 8.141 8.300 -0.265 0.000 0.574